H12C4IN
Alexandria ALEXAlex-ID: agm005257178 · Space group: P4/nmm (#129)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_82_spg129
H4IN H4C C
2023-05-30 06:13:33.288988
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257178).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005257178
data_agm005257178
_cell_length_a 8.06206
_cell_length_b 8.06206
_cell_length_c 5.89760
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 383.32464
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H1 H 0.00000 0.73825 0.46181 1.00000
H2 H 0.00000 0.26175 0.46181 1.00000
H3 H 0.23825 0.50000 0.46181 1.00000
H4 H 0.76175 0.50000 0.46181 1.00000
H5 H 0.50000 0.76175 0.53819 1.00000
H6 H 0.50000 0.23825 0.53819 1.00000
H7 H 0.26175 0.00000 0.53819 1.00000
H8 H 0.73825 0.00000 0.53819 1.00000
H9 H 0.11175 0.85099 0.24622 1.00000
H10 H 0.88825 0.85099 0.24622 1.00000
H11 H 0.11175 0.14901 0.24622 1.00000
H12 H 0.88825 0.14901 0.24622 1.00000
H13 H 0.35099 0.61175 0.24622 1.00000
H14 H 0.64901 0.61175 0.24622 1.00000
H15 H 0.35099 0.38825 0.24622 1.00000
H16 H 0.64901 0.38825 0.24622 1.00000
H17 H 0.38825 0.64901 0.75378 1.00000
H18 H 0.61175 0.64901 0.75378 1.00000
H19 H 0.38825 0.35099 0.75378 1.00000
H20 H 0.61175 0.35099 0.75378 1.00000
H21 H 0.14901 0.88825 0.75378 1.00000
H22 H 0.85099 0.88825 0.75378 1.00000
H23 H 0.14901 0.11175 0.75378 1.00000
H24 H 0.85099 0.11175 0.75378 1.00000
C1 C 0.00000 0.84828 0.35213 1.00000
C2 C 0.00000 0.15172 0.35213 1.00000
C3 C 0.34828 0.50000 0.35213 1.00000
C4 C 0.65172 0.50000 0.35213 1.00000
C5 C 0.50000 0.65172 0.64787 1.00000
C6 C 0.50000 0.34828 0.64787 1.00000
C7 C 0.15172 0.00000 0.64787 1.00000
C8 C 0.84828 0.00000 0.64787 1.00000
I1 I 0.00000 0.50000 0.86795 1.00000
I2 I 0.50000 0.00000 0.13205 1.00000
N1 N 0.50000 0.50000 0.50000 1.00000
N2 N 0.00000 0.00000 0.50000 1.00000
